tert-Butyl isothiocyanate
-
tert-Butyl isothiocyanate
structure -
-
CAS No:
590-42-1
-
Formula:
C5H9NS
-
Chemical Name:
tert-Butyl isothiocyanate
-
Synonyms:
Propane,2-isothiocyanato-2-methyl-;Isothiocyanic acid,tert-butyl ester;2-Isothiocyanato-2-methylpropane;tert-Butyl isothiocyanate;1,1-Dimethylethyl isothiocyanate
- Categories:
-
CAS No:
Characteristics
44.4
2.17
clear colorless to slightly yellow liquid
0.9±0.1 g/cm3
10.5 °C
140 °C
38 °C
1.471
Reacts with water.
Flammables area
Safety Information
II
6.1
2929
3
34-23/24/25-10-36/37
45-38-36/37/39-28A-26-16-27
T
P261-P280-P301 + P310-P305 + P351 + P338-P311
H226-H301 + H311 + H331-H319-H335
|Danger|H226 (97.67%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P337+P313, P361, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
tert-Butyl isothiocyanate Use and Manufacturing
The preparation method is that tert-butanol reacts with ammonium thiocyanate to generate tert-butyl thiocyanate, and then transposition in the presence of a catalyst to generate tert-butyl isothiocyanate. Reaction equation: (CH3)3COH+NH4SCN+HCl→[△](CH3)3CSCN+NH4Cl+H2O(CH3)3CSCN[catalyst]→[isomerization](CH3)3CNCS Add solid ammonium thiocyanate to the reactor , And then vacuumed into tert-butanol and water. The hydrochloric acid is pumped into the hydrochloric acid metering dropping tank, stirred, heated, and hydrochloric acid is added dropwise at 75°C for 2 to 3 hours, and then the reaction is kept for 4 to 5 hours after the dropping. Then cool to room temperature and stand for separation. After the oil layer is washed twice with water, it is pumped into the intermediate storage tank, and the water is separated and then pumped into the transposition reactor. The catalyst is added, stirred, and reacted at 40～50℃ for 4h. The material obtained is subjected to vacuum distillation to obtain isothiocyanate. Tert-butyl ester.
Tert-butyl isothiocyanate, referred to as isoester, is an intermediate of the insecticide thiazinone, which is used to synthesize thiazinone intermediate 1-isopropyl-3-tert-butylthiourea.
Propane, 2-isothiocyanato-2-methyl-: ACTIVE
Computed Properties
Molecular Weight:115.20
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:115.04557046
Monoisotopic Mass:115.04557046
Topological Polar Surface Area:44.4
Heavy Atom Count:7
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of tert-Butyl isothiocyanate
-
![China]()
CN
5 YRS
Business licensedTrader Supplier of Intermediates,Building blocks,API,Silicones,Peptides,Lab chemicals,Biochemicals,Pharmaceuticals,Screening Compounds,Food Additives
Learn More Other Chemicals
-
Defluoro Atorvastatin Acetonide tert-Butyl Ester
1105067-91-1
-
tert-butyl 4-[(3-iodophenyl)methyl]piperazine-1-carboxylate
850375-09-6
-
tert-butyl 1-methylsulfanylethylsulfanylformate
36852-51-4
-
tert-butyl 4-oxaspiro[2.5]octane-5-carboxylate Formula
73806-22-1
-
(3-BROMO-4,5-DIHYDRO-ISOXAZOL-5-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER Formula
109770-82-3
-
4-(6-Bromo-pyridin-2-yl)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester Formula
1289388-57-3
-
2-[(5-Bromo-thiophene-2-sulfonylamino)-methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester Structure
1261230-34-5
-
tert-butyl (2S)-2-[[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate Structure
103137-94-6
-
What is tert-butyl (2S)-2-amino-3-azidopropanoate
108283-47-2
-
What is tert-butyl tetradecanoate
32429-42-8